![CAS 1246088-50-5 5-Bromo-2-ethyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1246088-50-5.gif)
CAS RN: 1246088-50-5
5-Bromo-2-ethyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251010 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1246088-50-5
- Purity/Analytical Methods: >99.0%
1246088-50-5 / 1-(benzenesulfonyl)-5-bromo-2-ethylpyrrolo[2,3-b]pyridine
Basic Information
CAS
1246088-50-5
Multi CAS
No
Molecular Formula
C15H13BrN2O2S
Molecular Weight
365.200000
Exact Mass
363.988110
SMILES
CCC1=CC2=CC(=CN=C2N1S(=O)(=O)C3=CC=CC=C3)Br
InChI
InChI=1S/C15H13BrN2O2S/c1-2-13-9-11-8-12(16)10-17-15(11)18(13)21(19,20)14-6-4-3-5-7-14/h3-10H,2H2,1H3
InChIKey
LXKRNOSXVMMUAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
85.84
TPSA
51.96
LogP / Solubility
WLOGP
3.6
MLOGP
3.19
XLogP3
4
Consensus LogP
3.6
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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